MMsINC Database Search


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MMsINC code: MMs00247056

Type: Neutral
Formula: C₂₀H₂₁N₅O₂S

SMILES:

S(CC(=O)N1CCOCC1)c1nnc(n1-c1ccccc1C)-c1ncccc1

InChI:

InChI=1/C20H21N5O2S/c1-15-6-2-3-8-17(15)25-19(16-7-4-5-9-21-16)22-23-20(25)28-14-18(26)24-10-12-27-13-11-24/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.41 kcal/mol

Physical Properties
Molecular Weight: 395.487 g/mol	logS: -5.23924	SlogP: 2.58862	Reactive groups: 0

Topological Properties
Globularity: 0.0606375	Sterimol/B1: 2.15605	Sterimol/B2: 4.65464	Sterimol/B3: 6.41308
Sterimol/B4: 7.06984	Sterimol/L: 18.4156

Surface and Volume Properties
Accessible surface: 652.326	Positive charged surface: 436.69	Negative charged surface: 215.636	Volume: 367.625
Hydrophobic surface: 545.674	Hydrophilic surface: 106.652

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.